5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile

About 5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile

5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile (PubChem CID 164870237) has the molecular formula C33H30FN9O3 and a molecular weight of 619.66 g/mol. Its IUPAC name is 5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name	5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile
PubChem CID	164870237
Molecular Formula	C33H30FN9O3
Molecular Weight	619.66 g/mol
Exact Mass	619.25
IUPAC Name	5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile
SMILES	C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(C#N)c6)n5)cc4F)ncnc3cc2OC)CC1
InChI	InChI=1S/C33H30FN9O3/c1-4-32(44)42-10-7-22(8-11-42)39-29-15-25-28(16-30(29)45-3)37-19-38-33(25)40-27-6-5-24(14-26(27)34)46-31-9-12-43(41-31)23-13-21(17-35)20(2)36-18-23/h4-6,9,12-16,18-19,22,39H,1,7-8,10-11H2,2-3H3,(H,37,38,40)
InChIKey	YARBLGDQIUDTJU-UHFFFAOYSA-N
XLogP	5.66
TPSA	143.11 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile?

The IUPAC name of 5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile (CID 164870237) is 5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile.

What is the SMILES notation for 5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile?

The canonical SMILES for 5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(C#N)c6)n5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile?

The InChIKey is YARBLGDQIUDTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN9O3/c1-4-32(44)42-10-7-22(8-11-42)39-29-15-25-28(16-30(29)45-3)37-19-38-33(25)40-27-6-5-24(14-26(27)34)46-31-9-12-43(41-31)23-13-21(17-35)20(2)36-18-23/h4-6,9,12-16,18-19,22,39H,1,7-8,10-11H2,2-3H3,(H,37,38,40).

What are the key properties of 5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile?

5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile has a molecular weight of 619.66 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 164870237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).